ChemSpider 2D Image | YL 6121 | C18H18O4

YL 6121

  • Molecular FormulaC18H18O4
  • Average mass298.333 Da
  • Monoisotopic mass298.120514 Da
  • ChemSpider ID92882

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,2'-[4,4'-Biphenyldiylbis(oxymethylen)]dioxiran [German] [ACD/IUPAC Name]
2,2'-[4,4'-Biphenyldiylbis(oxymethylene)]dioxirane [ACD/IUPAC Name]
2,2'-[4,4'-Biphényldiylbis(oxyméthylène)]dioxirane [French] [ACD/IUPAC Name]
2,2'-[biphenyl-4,4'-diylbis(oxymethylene)]dioxirane
219-556-2 [EINECS]
2461-46-3 [RN]
4,4'-bis-(2,3-Epoxypropoxy)biphenyl
90837-23-3 [RN]
Oxirane, 2,2'-[[1,1'-biphenyl]-4,4'-diylbis(oxymethylene)]bis- [ACD/Index Name]
YL 6121
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 473.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 171.5±31.4 °C
Index of Refraction: 1.588
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.84
ACD/KOC (pH 5.5): 432.86
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 33.84
ACD/KOC (pH 7.4): 432.86
Polar Surface Area: 44 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 243.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-007  (Modified Grain method)
    Subcooled liquid VP: 4.27E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  34.54
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.705 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diepoxides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-011  atm-m3/mole
   Group Method:   4.25E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.409E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -9.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1746
   Biowin2 (Non-Linear Model)     :   0.0269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4063  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4469
   Biowin6 (MITI Non-Linear Model):   0.1650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1950
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000569 Pa (4.27E-006 mm Hg)
  Log Koa (Koawin est  ): 12.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00527 
       Octanol/air (Koa) model:  0.279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.16 
       Mackay model           :  0.297 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7369 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  385.4
      Log Koc:  2.586 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.758E-003  L/mol-sec
  Ka Half-Life at pH 7:     124.917  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.609 (BCF = 40.61)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.704E+007  hours   (1.96E+006 days)
    Half-Life from Model Lake : 5.131E+008  hours   (2.138E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000203        5.61         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.293           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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